USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 3 ASN : amide:sc= 0.495 K(o=0.98,f=0.27) USER MOD Set 1.2: A 6 THR OG1 : rot -170:sc= 0.482 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.252 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.861 24.204 27.064 1.00 0.00 N ATOM 23 CA ASN A 3 48.030 22.808 26.651 1.00 0.00 C ATOM 24 C ASN A 3 47.014 22.456 25.547 1.00 0.00 C ATOM 25 O ASN A 3 45.887 22.052 25.837 1.00 0.00 O ATOM 26 CB ASN A 3 47.938 21.880 27.873 1.00 0.00 C ATOM 27 CG ASN A 3 48.492 20.495 27.553 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.503 20.348 26.877 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.859 19.446 28.017 1.00 0.00 N ATOM 0 HA ASN A 3 49.022 22.665 26.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.492 22.314 28.705 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.899 21.795 28.192 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.208 18.509 27.815 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.017 19.566 28.580 1.00 0.00 H new ATOM 36 N LEU A 4 47.414 22.645 24.282 1.00 0.00 N ATOM 37 CA LEU A 4 46.613 22.431 23.066 1.00 0.00 C ATOM 38 C LEU A 4 45.806 21.127 23.088 1.00 0.00 C ATOM 39 O LEU A 4 44.624 21.149 22.751 1.00 0.00 O ATOM 40 CB LEU A 4 47.536 22.514 21.833 1.00 0.00 C ATOM 41 CG LEU A 4 47.910 23.963 21.478 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.335 24.039 20.933 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.955 24.531 20.427 1.00 0.00 C ATOM 0 H LEU A 4 48.357 22.969 24.066 1.00 0.00 H new ATOM 0 HA LEU A 4 45.864 23.222 23.016 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.445 21.943 22.024 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.041 22.050 20.980 1.00 0.00 H new ATOM 0 HG LEU A 4 47.836 24.550 22.394 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.577 25.074 20.689 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.032 23.671 21.686 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.414 23.426 20.035 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.240 25.557 20.193 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.007 23.924 19.523 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.937 24.517 20.815 1.00 0.00 H new ATOM 55 N SER A 5 46.413 20.012 23.505 1.00 0.00 N ATOM 56 CA SER A 5 45.750 18.707 23.627 1.00 0.00 C ATOM 57 C SER A 5 44.517 18.796 24.531 1.00 0.00 C ATOM 58 O SER A 5 43.420 18.413 24.123 1.00 0.00 O ATOM 59 CB SER A 5 46.732 17.629 24.101 1.00 0.00 C ATOM 60 OG SER A 5 47.435 18.053 25.254 1.00 0.00 O ATOM 0 H SER A 5 47.397 19.989 23.773 1.00 0.00 H new ATOM 0 HA SER A 5 45.402 18.412 22.637 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.190 16.709 24.320 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.439 17.400 23.304 1.00 0.00 H new ATOM 0 HG SER A 5 48.054 17.348 25.538 1.00 0.00 H new ATOM 66 N THR A 6 44.653 19.343 25.747 1.00 0.00 N ATOM 67 CA THR A 6 43.525 19.533 26.676 1.00 0.00 C ATOM 68 C THR A 6 42.500 20.518 26.101 1.00 0.00 C ATOM 69 O THR A 6 41.307 20.315 26.303 1.00 0.00 O ATOM 70 CB THR A 6 43.972 20.006 28.070 1.00 0.00 C ATOM 71 OG1 THR A 6 45.046 19.232 28.556 1.00 0.00 O ATOM 72 CG2 THR A 6 42.860 19.860 29.110 1.00 0.00 C ATOM 0 H THR A 6 45.547 19.667 26.116 1.00 0.00 H new ATOM 0 HA THR A 6 43.062 18.553 26.795 1.00 0.00 H new ATOM 0 HB THR A 6 44.253 21.051 27.940 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.205 19.448 29.499 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.220 20.206 30.079 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.999 20.457 28.809 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.567 18.813 29.185 1.00 0.00 H new ATOM 80 N CYS A 7 42.919 21.556 25.362 1.00 0.00 N ATOM 81 CA CYS A 7 41.992 22.509 24.732 1.00 0.00 C ATOM 82 C CYS A 7 41.124 21.797 23.669 1.00 0.00 C ATOM 83 O CYS A 7 39.900 21.949 23.666 1.00 0.00 O ATOM 84 CB CYS A 7 42.761 23.709 24.145 1.00 0.00 C ATOM 85 SG CYS A 7 43.810 24.628 25.318 1.00 0.00 S ATOM 0 H CYS A 7 43.903 21.758 25.185 1.00 0.00 H new ATOM 0 HA CYS A 7 41.317 22.901 25.493 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.389 23.350 23.329 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.040 24.402 23.712 1.00 0.00 H new ATOM 0 HG CYS A 7 44.759 23.852 25.751 1.00 0.00 H new ATOM 90 N VAL A 8 41.744 20.990 22.794 1.00 0.00 N ATOM 91 CA VAL A 8 41.058 20.195 21.754 1.00 0.00 C ATOM 92 C VAL A 8 40.155 19.143 22.406 1.00 0.00 C ATOM 93 O VAL A 8 38.993 19.044 22.014 1.00 0.00 O ATOM 94 CB VAL A 8 42.065 19.550 20.779 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.408 18.545 19.820 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.723 20.632 19.913 1.00 0.00 C ATOM 0 H VAL A 8 42.757 20.867 22.786 1.00 0.00 H new ATOM 0 HA VAL A 8 40.433 20.866 21.165 1.00 0.00 H new ATOM 0 HB VAL A 8 42.792 19.026 21.400 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.166 18.124 19.159 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.943 17.744 20.395 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.649 19.053 19.225 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.432 20.168 19.228 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.957 21.157 19.342 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.248 21.341 20.553 1.00 0.00 H new ATOM 106 N LEU A 9 40.641 18.398 23.409 1.00 0.00 N ATOM 107 CA LEU A 9 39.839 17.403 24.141 1.00 0.00 C ATOM 108 C LEU A 9 38.658 18.089 24.838 1.00 0.00 C ATOM 109 O LEU A 9 37.542 17.577 24.804 1.00 0.00 O ATOM 110 CB LEU A 9 40.721 16.623 25.129 1.00 0.00 C ATOM 111 CG LEU A 9 41.677 15.622 24.457 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.682 15.111 25.486 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.941 14.413 23.876 1.00 0.00 C ATOM 0 H LEU A 9 41.604 18.468 23.738 1.00 0.00 H new ATOM 0 HA LEU A 9 39.430 16.680 23.436 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.306 17.331 25.715 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.079 16.085 25.827 1.00 0.00 H new ATOM 0 HG LEU A 9 42.172 16.151 23.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.360 14.402 25.011 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.254 15.949 25.883 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.151 14.616 26.299 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.660 13.737 23.413 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.413 13.890 24.674 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.225 14.749 23.126 1.00 0.00 H new ATOM 125 N GLY A 10 38.876 19.287 25.402 1.00 0.00 N ATOM 126 CA GLY A 10 37.848 20.103 26.061 1.00 0.00 C ATOM 127 C GLY A 10 36.759 20.455 25.048 1.00 0.00 C ATOM 128 O GLY A 10 35.572 20.314 25.346 1.00 0.00 O ATOM 0 H GLY A 10 39.797 19.725 25.412 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.417 19.558 26.901 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.293 21.012 26.465 1.00 0.00 H new ATOM 132 N LYS A 11 37.158 20.861 23.830 1.00 0.00 N ATOM 133 CA LYS A 11 36.205 21.183 22.748 1.00 0.00 C ATOM 134 C LYS A 11 35.494 19.908 22.301 1.00 0.00 C ATOM 135 O LYS A 11 34.283 19.941 22.164 1.00 0.00 O ATOM 136 CB LYS A 11 36.875 21.928 21.589 1.00 0.00 C ATOM 137 CG LYS A 11 37.019 23.437 21.859 1.00 0.00 C ATOM 138 CD LYS A 11 35.655 24.145 21.949 1.00 0.00 C ATOM 139 CE LYS A 11 35.779 25.668 22.011 1.00 0.00 C ATOM 140 NZ LYS A 11 34.436 26.282 21.959 1.00 0.00 N ATOM 0 H LYS A 11 38.137 20.975 23.568 1.00 0.00 H new ATOM 0 HA LYS A 11 35.454 21.873 23.134 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.861 21.499 21.408 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.291 21.779 20.681 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.566 23.587 22.790 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.611 23.892 21.064 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.050 23.869 21.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.126 23.792 22.834 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.289 25.963 22.928 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.385 26.027 21.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.526 27.317 22.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.965 26.011 21.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.871 25.950 22.767 1.00 0.00 H new ATOM 154 N LEU A 12 36.184 18.765 22.168 1.00 0.00 N ATOM 155 CA LEU A 12 35.556 17.483 21.797 1.00 0.00 C ATOM 156 C LEU A 12 34.476 17.141 22.836 1.00 0.00 C ATOM 157 O LEU A 12 33.337 16.887 22.453 1.00 0.00 O ATOM 158 CB LEU A 12 36.595 16.373 21.687 1.00 0.00 C ATOM 159 CG LEU A 12 37.301 16.301 20.319 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.572 15.451 20.416 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.393 15.666 19.261 1.00 0.00 C ATOM 0 H LEU A 12 37.191 18.701 22.314 1.00 0.00 H new ATOM 0 HA LEU A 12 35.091 17.577 20.815 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.346 16.516 22.464 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.111 15.417 21.884 1.00 0.00 H new ATOM 0 HG LEU A 12 37.546 17.323 20.031 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.058 15.411 19.441 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.252 15.895 21.143 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.311 14.441 20.733 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.918 15.629 18.306 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.127 14.655 19.569 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.487 16.262 19.154 1.00 0.00 H new ATOM 173 N SER A 13 34.782 17.232 24.135 1.00 0.00 N ATOM 174 CA SER A 13 33.804 17.000 25.212 1.00 0.00 C ATOM 175 C SER A 13 32.657 18.031 25.161 1.00 0.00 C ATOM 176 O SER A 13 31.521 17.656 25.427 1.00 0.00 O ATOM 177 CB SER A 13 34.478 17.079 26.584 1.00 0.00 C ATOM 178 OG SER A 13 35.271 15.925 26.812 1.00 0.00 O ATOM 0 H SER A 13 35.715 17.469 24.473 1.00 0.00 H new ATOM 0 HA SER A 13 33.393 16.002 25.062 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.100 17.972 26.640 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.721 17.168 27.364 1.00 0.00 H new ATOM 0 HG SER A 13 35.697 15.990 27.692 1.00 0.00 H new